2-(2-acetamidopent-4-enoylamino)propanoic acid

C10H16N2O4 — CID 91159990

IUPAC2-(2-acetamidopent-4-enoylamino)propanoic acid
SMILESC=CCC(NC(C)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-5-8(12-7(3)13)9(14)11-6(2)10(15)16/h4,6,8H,1,5H2,2-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyOTCGYWFUVKHWKJ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.34
Rot. Bonds6

About 2-(2-acetamidopent-4-enoylamino)propanoic acid

2-(2-acetamidopent-4-enoylamino)propanoic acid (PubChem CID 91159990) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(2-acetamidopent-4-enoylamino)propanoic acid.

Molecular Properties

Compound Name2-(2-acetamidopent-4-enoylamino)propanoic acid
PubChem CID91159990
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-(2-acetamidopent-4-enoylamino)propanoic acid
SMILESC=CCC(NC(C)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-5-8(12-7(3)13)9(14)11-6(2)10(15)16/h4,6,8H,1,5H2,2-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyOTCGYWFUVKHWKJ-UHFFFAOYSA-N
XLogP-0.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Acetamidopent-4-enoic acid
CID 321142
2-((4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenamido)propanoic acid
CID 16759339
2-{2-[(2,2,2-Trifluoroethyl)amino]acetamido}pent-4-enoic acid hydrochloride
CID 119031040
2-Acetamidohex-4-enoic acid
CID 19364695
Butyryl-l-alanyl-l-alanine
CID 57213375
2-(Docosa-4,7,10,13,16,19-hexaenoylamino)propanoic acid
CID 73324766
(Z)-2-acetamidohex-4-enoic acid
CID 88140575
(Z,2R)-2-acetamidohex-4-enoic acid
CID 88873803
(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid
CID 18611994
2-(Propanoylamino)pent-4-enoic acid
CID 321156
(2R)-2-[[(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]propanoyl]amino]propanoic acid
CID 446083
7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid
CID 91219350

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidopent-4-enoylamino)propanoic acid?
The IUPAC name of 2-(2-acetamidopent-4-enoylamino)propanoic acid (CID 91159990) is 2-(2-acetamidopent-4-enoylamino)propanoic acid.
What is the SMILES notation for 2-(2-acetamidopent-4-enoylamino)propanoic acid?
The canonical SMILES for 2-(2-acetamidopent-4-enoylamino)propanoic acid is C=CCC(NC(C)=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-(2-acetamidopent-4-enoylamino)propanoic acid?
The InChIKey is OTCGYWFUVKHWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-4-5-8(12-7(3)13)9(14)11-6(2)10(15)16/h4,6,8H,1,5H2,2-3H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2-(2-acetamidopent-4-enoylamino)propanoic acid?
2-(2-acetamidopent-4-enoylamino)propanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidopent-4-enoylamino)propanoic acid is sourced from PubChem (CID 91159990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).